1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate

C14H11NO3S — CID 2626079

IUPAC1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCc2nc3ccccc3s2)o1
InChIInChI=1S/C14H11NO3S/c1-9-6-7-11(18-9)14(16)17-8-13-15-10-4-2-3-5-12(10)19-13/h2-7H,8H2,1H3
InChIKeyKHZCYZBFBVODOS-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.55
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate

1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate (PubChem CID 2626079) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate
PubChem CID2626079
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCc2nc3ccccc3s2)o1
InChIInChI=1S/C14H11NO3S/c1-9-6-7-11(18-9)14(16)17-8-13-15-10-4-2-3-5-12(10)19-13/h2-7H,8H2,1H3
InChIKeyKHZCYZBFBVODOS-UHFFFAOYSA-N
XLogP3.55
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate (CID 2626079) is 1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate is Cc1ccc(C(=O)OCc2nc3ccccc3s2)o1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate?
The InChIKey is KHZCYZBFBVODOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-9-6-7-11(18-9)14(16)17-8-13-15-10-4-2-3-5-12(10)19-13/h2-7H,8H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate has a molecular weight of 273.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate is sourced from PubChem (CID 2626079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).